(1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(3-aminopropanoylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C36H47N3O4 — CID 166983441

About (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(3-aminopropanoylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

(1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(3-aminopropanoylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 166983441) has the molecular formula C36H47N3O4 and a molecular weight of 585.79 g/mol. Its IUPAC name is (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(3-aminopropanoylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

• Compound Name: (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(3-aminopropanoylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
• PubChem CID: 166983441
• Molecular Formula: C36H47N3O4
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.36
• IUPAC Name: (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(3-aminopropanoylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
• SMILES: C[C@]1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(NC(=O)CCN)ccc4CC[C@@H]23)CCCC2c3cc(O)ccc3CC[C@H]21
• InChI: InChI=1S/C36H47N3O4/c1-34-17-5-18-36(3,30(34)14-10-23-7-11-24(20-29(23)34)38-31(41)15-19-37)33(43)39-32(42)35(2)16-4-6-26-27-21-25(40)12-8-22(27)9-13-28(26)35/h7-8,11-12,20-21,26,28,30,40H,4-6,9-10,13-19,37H2,1-3H3,(H,38,41)(H,39,42,43)/t26?,28-,30-,34-,35+,36+/m1/s1
• InChIKey: KILJBKMFERNAPJ-GHILKJQBSA-N
• XLogP: 5.87
• TPSA: 121.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(3-aminopropanoylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?

The IUPAC name of (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(3-aminopropanoylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 166983441) is (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(3-aminopropanoylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

What is the SMILES notation for (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(3-aminopropanoylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?

The canonical SMILES for (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(3-aminopropanoylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is C[C@]1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(NC(=O)CCN)ccc4CC[C@@H]23)CCCC2c3cc(O)ccc3CC[C@H]21.

What is the InChIKey of (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(3-aminopropanoylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?

The InChIKey is KILJBKMFERNAPJ-GHILKJQBSA-N. The full InChI is InChI=1S/C36H47N3O4/c1-34-17-5-18-36(3,30(34)14-10-23-7-11-24(20-29(23)34)38-31(41)15-19-37)33(43)39-32(42)35(2)16-4-6-26-27-21-25(40)12-8-22(27)9-13-28(26)35/h7-8,11-12,20-21,26,28,30,40H,4-6,9-10,13-19,37H2,1-3H3,(H,38,41)(H,39,42,43)/t26?,28-,30-,34-,35+,36+/m1/s1.

What are the key properties of (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(3-aminopropanoylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?

(1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(3-aminopropanoylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 585.79 g/mol, XLogP of 5.87, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(3-aminopropanoylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 166983441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).